GENERAL INFO

Title: Bioallethrin_S_CONF249_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452391
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -965.639831020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0658 5.9579 1.1567 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215

JOB |

Energies

Energy Value Units
SCF Done: -965.639831020 Eh
Zero-point correction 0.406336 Eh
Thermal correction to Energy 0.431124 Eh
Thermal correction to Enthalpy 0.432069 Eh
Thermal correction to Gibbs Free Energy 0.348217 Eh
Sum of electronic and zero-point Energies -965.233495 Eh
Sum of electronic and thermal Energies -965.208707 Eh
Sum of electronic and thermal Enthalpies -965.207762 Eh
Sum of electronic and thermal Free Energies -965.291614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0658 5.9579 1.1567 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215

JOB |

Energies

Energy Value Units
SCF Done: -965.639831020 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0658 5.9579 1.1567 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215

JOB |

Energies

Energy Value Units
SCF Done: -965.639831020 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0658 5.9579 1.1567 7.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6045 -138.3417 -132.4342 -22.4438 5.0822 -6.1215

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -965.702604194 Eh

Energy Value Units
HF -965.7026042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9933 5.9843 1.1852 7.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4166 -138.1975 -132.3377 -22.4552 5.0778 -6.1886

Report data Creative Commons License
This HTML file Creative Commons License